From omar@malena.crs4.it Fri Aug 21 06:12:55 1992 To: chemistry@ccl.net Subject: Re: motecc Date: Fri, 21 Aug 92 11:47:37 +0100 From: Omar G. Stradella Status: RO Your message dated: Thu, 20 Aug 92 16:28:11 A > I would like to obtain ANY information about the program package > MOTECC, Modern Techniques in Computational Chemistry. > What is in the package, where and how can a licence be obtained, etc... > > Please reply directly to ernst@bkfug.kfunigraz.ac.at > > I will summarize if the response is sufficient. > > Thanks, > Margot -- To anybody who is requesting information about MOTECC: E-mail me your postal address and we will mail you all the available information. Omar - omar@crs4.it -- **************************************************************************** * Dr. Omar G. Stradella - omar@crs4.it * * CRS4 - Centro di Ricerca, Sviluppo e Studi Superiori in Sardegna * * - Centre for Advanced Studies, Research and Development in Sardinia * * -------------------------+----------------------------+----------------- * * Casella Postale 488 | Via Nazario Sauro, 10 | 39 13' 19" North * * 09100 Cagliari CA | 09123 Cagliari CA | 9 6' 17" East * * Italy | Italy | * * -------------------------+----------------------------+----------------- * * Phone: +39 70 27 96 236 FAX: +39 70 27 96 220 * **************************************************************************** From breneman@XRAY.CHEM.RPI.EDU Fri Aug 21 09:23:41 1992 Date: Fri, 21 Aug 1992 09:11:31 EDT From: breneman@XRAY.CHEM.RPI.EDU To: chemistry@ccl.net Subject: Re: Organic chemistry mailing list Status: R Netters, In response to the need for an Organic Chemistry BBS mail exploder, I have set up one here at RPI. To enroll, send a message to orgreq@quant.chem.rpi.edu. The BBS is called orgchem@quant.chem.rpi.edu, and has been under consideration for some time, through the urging of several members of our Organic Division (Art Schultz, Kevin Potts...etc). Enjoy. Curt Breneman RPI Chemistry breneman@xray.chem.rpi.edu From ernst@bkfug.kfunigraz.ac.at Fri Aug 21 10:45:21 1992 Date: Fri, 21 Aug 1992 16:45:10 -0100 From: ernst@bkfug.kfunigraz.ac.at To: chemistry@ccl.net Subject: motecc responses Status: R Thanks very much to all of you who have responded to my question concerning motecc. I have been able to contact the distributers, as soon as I have all the relevant information, I'll summarize to the list. Thanks again, Margot From caldwell@utdallas.edu Fri Aug 21 11:28:00 1992 From: "Richard A. Caldwell" To: CHEMISTRY@ccl.net Subject: Organic Chemistry mailing list Date: Fri, 21 Aug 1992 10:27:37 -0500 Status: R The Division of Organoc Chemistry of the ACS started a bolletin board about three years ago that is still in existence. I log in about once every two months to see if there is any activity, and as far as I can tell it would be generous to call it moribund. I have no idea why it isn't working but I wonder whether ANY similar attempt would do any better. If any of the princ- cipals are out there perhaps they could tell us? Whatever, if someone starts a successor up, I'd be interested. Dick Caldwell From chemistry-request@ccl.net Fri Aug 21 12:22:52 1992 Date: 21 Aug 92 12:55 From: schinke@biochemtech.uni-halle.dbp.de Subject: Pre-GROMOS? To: chemistry@oscsunb.ccl.net Status: R Dear Netters, does anybody know, how I can get the program "PREGROMOS" (the data-setup- program for GROMOS from Prof. van Gunsteren). I have successfully compiled GROMOS at my UNIX-Workstation, but I don't know, how I should start a computation. Please reply directly to me. I will summarize if the response is sufficient. Thanks, H. Schinke =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= =-= Heiko Schinke =-= =-= Martin-Luther-University, Dept. of Biochemistry/Biotechnology =-= =-= P. O. Box 8, D-4020 Halle/Saale, Germany =-= =-= =-= =-= Phone Number: (0345) 617-242 FAX Number: (0345) 647-616 =-= =-= =-= =-= E-Mail: schinke@biochemtech.uni-halle.dbp.de =-= =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= --- Administrivia: This message is automatically appended by the mail exploder. CHEMISTRY@ccl.net --- everybody; CHEMISTRY-REQUEST@ccl.net --- coordinator only OSCPOST@ccl.net : send something from chemistry; FTP: www.ccl.net --- From vijaya@chem.psu.edu Fri Aug 21 13:11:22 1992 Date: Fri, 21 Aug 1992 13:10:50 -0400 From: "Vijaya Kumar Pidugu" To: CHEMISTRY@ccl.net Subject: how do I obtain Molecular Mechanics program- FREE Status: R Dear Netters I am interested in Molecular Mechananics program, free of cost. Can anyone suggest me how to obtian this? Thank you very much vijaya kumar vijaya@chem.psu.edu From vijaya@chem.psu.edu Fri Aug 21 13:15:05 1992 Date: Fri, 21 Aug 1992 13:14:40 -0400 From: "Vijaya Kumar Pidugu" To: CHEMISTRY@ccl.net Status: R Dear Netters I am interested in Molecular Mechanics program, free of cost. Can anyone suggest me how to obtain this? Sometime back I remember reading a mail which said that the molecular mechanics program is available freely. Thank you very much vijaya kumar vijaya@chem.psu.edu From J_BROWN@uvmvax.uvm.edu Fri Aug 21 13:37:08 1992 Date: Fri, 21 Aug 1992 13:37 EST From: J_BROWN@uvmvax.uvm.edu Subject: Requesting help finding Aluminum-amine adduct frequencies To: chemistry@ccl.net Status: R Does anyone know where I can get information on typical strectching frequencies for Al-N (ie. AlX3:NH2R aluminum halide amine adduct). bonds. please send any information to J_BROWN@UVMVAX.BITNET THANK YOU From rbw@msc.edu Fri Aug 21 14:13:23 1992 Date: Fri, 21 Aug 92 13:13:16 -0500 From: rbw@msc.edu (Richard Walsh) To: chemistry@ccl.net Status: RO Fellow Readers, Perhaps someone can shed some light beyond (what is in the G92 manual and yet available through help@gaussian.com) on the following inquiry >from a local user with a large G92 job. Thanks, Richard Walsh Minnesota Supercomputer Center > > Subject: Disk space requirements for an MP2 G92 freq job > > Hello, > > I am trying to complete a MP2 full core, open shell, analytic frequency > calculation with 188 basis functions (306 uncontracted ones) of a 10 atom > system( 2 C, 1 O, and 7 H) with no symmetry using the Gaussian92 application. > Unfortunately, the formula that predicts the disk space requirements of > such a job (3*N^4/4 words of disk space, page 92, line 12 from the top of the > Gaussian92 User's Guide when used with the keywords "verystingy" and > "scf=direct") does not seem completely accurate, at least for the Cray X/MP. > On a smaller job (130 basis functions) the ammount needed seemed closer > to 4*N^4/5 words. > > Using the formula I find I need 7,495,190,016 bytes. I ran the job on > a 8.2 gigabyte partition and the job failed after completing the MP2 gradient > part because it run out of disk space (while writing on the *.scr file). > > Also, reading through the G92 Programmer's Guide I realized (page 320, > line 10 from the bottom) that each integral stored requires 16 bytes (2 cray > words) of space on Cray machines while only 12 bytes (3 vax words) on a VAX > or IBM machine. with this in mind, do you think that maybe the disk space > required on a Cray machine is 1/3 more than the disk space required on these > 32 machines (VAX, IBM, etc.) and that the formula given in the Gaussian92 > User's Guide holds only for 32 bit machines? > > Another reckless thought crosses my mind. Could I safely delete the scratch > file after the SCF, and MP2 gradient parts of the calculation prior to the > final frequency calculation? I note the the file stops changing size at this > point and that perhaps the important information has already been moved to > the read-write file. > > I sent this inquiry to Gaussian, Inc. last Monday but have not heard from > them. Your input in figuring out the exact disk space needed for this > particular job on a Cray X/MP or Cray-2 machine is very welcome and greatly > appreciated. > > Sincerely, > > > Vasilios Melissos > Minnesota Supercomputer Institute > > Keywords used in the above job: > > %mem=16000000 > # mp2=(full,verystingy) scf=direct gen freq > > System calculation > > 0 2 From jstewart@fai.fai.com Fri Aug 21 15:31:13 1992 Date: Fri, 21 Aug 92 12:33:11-1795 From: Dr. James Stewart To: chemistry@ccl.net Subject: Symmetry Code Status: RO SYMMETRY CODES Dr Konrad Haedener requested information on symmetry codes. Dr David Danovich, Technion University, Haifa, Israel, recently sent me symmetry codes for identifying point groups. This code has been extended and put into MOPAC-7. Once MOPAC-7 is available, estimated at January 1993, the code will be generally available. If you do not want to wait that long, please contact either Dr Danovich or myself, and we'll work something out. One of the extensions is to handle all high-symmetry systems, such as C60, B12H12(=), C20H20, etc. James J. P. Stewart From rickr@scripps.edu Fri Aug 21 16:42:46 1992 Date: Fri, 21 Aug 92 13:35:26 PDT From: rickr@scripps.edu (Rick Ross-PPG CNR) To: chemistry@ccl.net Status: RO Folks, Greetings. I have been carrying out some SADDLE studies with MOPAC 6.0 (with AM1) and had a couple of questions I thought I would forward to the net. In the proposed mechanism we are looking at, a hydrogen atom migrates from a nitrogen past a carbonyl group to an ether oxygen. Once the hydrogen is bound to the ether oxygen, the bond between the ether oxygen and the carbonyl group breaks and the reactant molecule breaks apart. The first structure in the .dat file for the SADDLE calculation corresponds to the H being bound to the nitrogen and has an AM1 Hf of -17.33 kcal/mol. The second structure corresponds to the hydrogen bound to the ether oxygen atom and has heats of formation of -9.05 and -7.34 kcal/mol for two low-lying structures. In the low-lying second structures, the bond between the ether oxygen and the carbonyl carbon is over 3 angstroms indicating as expected the molecule is breaking apart. When the SADDLE calculation is run with either of the low-lying second structures, the first Hf for the reactant structure is ~-16 to -17 kcal/mol which seems reasonable. However, the first Hf's for the product or second structures are 80.79 kcal/mol and 280.2 kcal/mol for the -7.34 anc -9.05 kcal/mol original structures, respectively. Both of the second SADDLE structures are the first ones optimized in the calculation before any modifications in the "BAR" so it seems that it would be more reasonable if their initial SADDLE Hf's were closer to the isolated optimized values of -7.34 and 9.05 kcal/mol. I was wondering if anyone had seen this sort of thing before or had any thoughts on it. The second question I had was in regard to optimizing structures in cartesion coordinates using the XYZ option as opposed to optimizing in internal coordinates. I am using XYZ in SADDLE as suggested in the manual but when I start with the lowest second structure, the calculation stops at some point with the error: CALCULATION ABANDONED AT THIS POINT! SMALL CHANGES IN INTERNAL COORDINATES ARE CAUSING A LARGE CHANGE IN THE DISTANCE BETWEEN CHEMICALLY-BOUND ATOMS. THE GEOMETRY OPTIMIZATION PROCEDURE WOULD LIKELY PRODUCE INCORRECT RESULTS I thought optimizing in cartesian coordinates would eliminate most of these sorts of problems so I was wondering if anyone had any thoughts on what the origins of this error are if you are optimizing in cartesian coordinates. Thanks a bunch in advance for any responses with thoughts. Regards, Rick Ross Coatings and Resins Research and Engineering Center phone: (412) 492-5359 PPG Industries FAX: (412) 492-5509 P.O. Box 9 E-mail: rickr@ppg.scripps.edu Allison Park, PA 15101